benzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-8-carboxylate

C22H24N2O6 — CID 140939009

IUPACbenzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-8-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1COc2cc(C(=O)OCc3ccccc3)ccc2NC1=O
InChIInChI=1S/C22H24N2O6/c1-22(2,3)30-21(27)24-17-13-28-18-11-15(9-10-16(18)23-19(17)25)20(26)29-12-14-7-5-4-6-8-14/h4-11,17H,12-13H2,1-3H3,(H,23,25)(H,24,27)/t17-/m0/s1
InChIKeyURJVPAUTGRFWEN-KRWDZBQOSA-N
MW412.44 g/mol
LogP3.27
Rot. Bonds4

About benzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-8-carboxylate

benzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-8-carboxylate (PubChem CID 140939009) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is benzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-8-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-8-carboxylate
PubChem CID140939009
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Namebenzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-8-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1COc2cc(C(=O)OCc3ccccc3)ccc2NC1=O
InChIInChI=1S/C22H24N2O6/c1-22(2,3)30-21(27)24-17-13-28-18-11-15(9-10-16(18)23-19(17)25)20(26)29-12-14-7-5-4-6-8-14/h4-11,17H,12-13H2,1-3H3,(H,23,25)(H,24,27)/t17-/m0/s1
InChIKeyURJVPAUTGRFWEN-KRWDZBQOSA-N
XLogP3.27
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze benzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(3R)-8-chloro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
CID 59362122
tert-butyl N-[(3S)-7,8-dimethoxy-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
CID 157046169
tert-butyl N-(2-oxo-3,4-dihydro-1H-pyrido[3,4-b][1,4]oxazepin-3-yl)carbamate
CID 146158051
(3S)-3-amino-7-fluoro-3,5-dihydro-2H-1,5-benzoxazepin-4-one;tert-butyl N-[(3S)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
CID 159129582
benzyl 3-fluoro-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]benzoate
CID 58668676
tert-butyl N-[(3S)-7-(2-methoxyoxiran-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
CID 167005354
tert-butyl N-[(3S)-6-iodo-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
CID 139416171
tert-butyl N-(9-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)carbamate
CID 67076732
methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydro-1H-quinoline-7-carboxylate
CID 177164736
tert-butyl N-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]carbamate
CID 57049298
tert-butyl N-[(3S)-7-(5-methyl-1,3,4-oxadiazol-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
CID 118564290
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,10-dioxo-2,11-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate
CID 134519951

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-8-carboxylate?
The IUPAC name of benzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-8-carboxylate (CID 140939009) is benzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-8-carboxylate.
What is the SMILES notation for benzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-8-carboxylate?
The canonical SMILES for benzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-8-carboxylate is CC(C)(C)OC(=O)N[C@H]1COc2cc(C(=O)OCc3ccccc3)ccc2NC1=O.
What is the InChIKey of benzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-8-carboxylate?
The InChIKey is URJVPAUTGRFWEN-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-22(2,3)30-21(27)24-17-13-28-18-11-15(9-10-16(18)23-19(17)25)20(26)29-12-14-7-5-4-6-8-14/h4-11,17H,12-13H2,1-3H3,(H,23,25)(H,24,27)/t17-/m0/s1.
What are the key properties of benzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-8-carboxylate?
benzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-8-carboxylate has a molecular weight of 412.44 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-8-carboxylate is sourced from PubChem (CID 140939009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).